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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t197/t197.abi
- output file -> t197.abo
- root for input files -> t197i
- root for output files -> t197o
Symmetries : space group P2_1/c (# 14); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 28 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 80 mffmem = 1 mkmem = 1
mpw = 128 nfft = 4860 nkpt = 1
================================================================================
P This job should need less than 3.417 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.158 Mbytes ; DEN or POT disk file : 0.039 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.7194501874E+00 1.0922825660E+01 1.8867677666E+01 Bohr
amu 9.01218200E+00 5.19961000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.71945019E+00
P mkmem 1
natom 28
nband 80
ngfft 12 15 27
nkpt 1
nline 1
nstep 1
nsym 4
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
rprim -9.9999993268E-01 -1.9505283969E-06 3.6691606400E-04
3.6850507263E-04 -5.1902122906E-07 -9.9999993210E-01
1.9507192292E-06 -1.0000000000E+00 5.1974011428E-07
spgroup 14
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
xangst -4.2897687223E+00 -4.0652340346E+00 -4.3335621690E+00
-2.6282116792E+00 -9.0574032936E+00 -4.3340565107E+00
-3.2221580106E-01 -5.9191229654E+00 -1.4448496417E+00
-1.9837728442E+00 -9.2695370636E-01 -1.4443553001E+00
-2.2896423739E+00 -2.3035249050E+00 -4.3300615894E+00
-1.4210900719E-02 -7.2956929710E+00 -4.3392519215E+00
-2.3223421494E+00 -7.6808320950E+00 -1.4483502214E+00
-4.5977736226E+00 -2.6886640290E+00 -1.4391598892E+00
-2.3059922617E+00 -4.9921785000E+00 -2.8892059054E+00
-4.6120040000E+00 -1.1999999999E-05 -5.7784170000E+00
-2.3049272617E+00 -4.9921800000E+00 -5.7792609054E+00
-4.6130495233E+00 -9.9843555000E+00 -2.8883568107E+00
-1.2615259539E+00 -4.0647513761E+00 -4.3359420142E+00
-1.0423204494E+00 -9.0569234472E+00 -4.3333696659E+00
-3.3504585695E+00 -5.9196056239E+00 -1.4424697965E+00
-3.5696640739E+00 -9.2743355282E-01 -1.4450421448E+00
-3.3525233557E+00 -5.9568729603E-01 -4.3349887456E+00
-3.5654705820E+00 -5.5878602102E+00 -4.3326335406E+00
-1.2594611677E+00 -9.3886697040E+00 -1.4434230652E+00
-1.0465139413E+00 -4.3964967898E+00 -1.4457782701E+00
-3.5061042889E+00 -3.3647090714E+00 -5.6332735360E+00
-3.4118788456E+00 -8.3568800369E+00 -3.0343458718E+00
-1.1021791073E+00 -6.6207475505E+00 -2.7448925910E+00
-1.2038068006E+00 -1.6285738971E+00 -1.4431162153E-01
-1.1058802345E+00 -6.6196479286E+00 -1.4513827472E-01
-1.2001056777E+00 -1.6274769631E+00 -2.7440659389E+00
-3.5098054160E+00 -3.3636094495E+00 -3.0335192198E+00
-3.4081777227E+00 -8.3557831029E+00 -5.6341001892E+00
xcart -8.1064880585E+00 -7.6821789915E+00 -8.1892456792E+00
-4.9666002929E+00 -1.7116011700E+01 -8.1901798496E+00
-6.0889961969E-01 -1.1185521351E+01 -2.7303701261E+00
-3.7487873854E+00 -1.7516886429E+00 -2.7294359557E+00
-4.3267970290E+00 -4.3530312106E+00 -8.1826305425E+00
-2.6854710460E-02 -1.3786861665E+01 -8.1999977533E+00
-4.3885906493E+00 -1.4514669132E+01 -2.7369852629E+00
-8.6885329678E+00 -5.0808386781E+00 -2.7196180520E+00
-4.3576938391E+00 -9.4338501715E+00 -5.4598079027E+00
-8.7154244838E+00 -2.2676713594E-05 -1.0919625612E+01
-4.3556812808E+00 -9.4338530061E+00 -1.0921220362E+01
-8.7174002366E+00 -1.8867697508E+01 -5.4582033463E+00
-2.3839385624E+00 -7.6812668991E+00 -8.1937429349E+00
-1.9697001921E+00 -1.7115104922E+01 -8.1888819012E+00
-6.3314491159E+00 -1.1186433444E+01 -2.7258728704E+00
-6.7456874861E+00 -1.7525954213E+00 -2.7307339041E+00
-6.3353509963E+00 -1.1256858503E+00 -8.1919415182E+00
-6.7377629348E+00 -1.0559525466E+01 -8.1874908259E+00
-2.3800366819E+00 -1.7742014493E+01 -2.7276742871E+00
-1.9776247434E+00 -8.3081748768E+00 -2.7321249794E+00
-6.6255768993E+00 -6.3583786618E+00 -1.0645344215E+01
-6.4475166168E+00 -1.5792214595E+01 -5.7340826902E+00
-2.0828166622E+00 -1.2511399665E+01 -5.1870952611E+00
-2.2748651700E+00 -3.0775586527E+00 -2.7270944248E-01
-2.0898107789E+00 -1.2509321681E+01 -2.7427159062E-01
-2.2678710614E+00 -3.0754857479E+00 -5.1855331151E+00
-6.6325710160E+00 -6.3563006775E+00 -5.7325205442E+00
-6.4405225082E+00 -1.5790141690E+01 -1.0646906363E+01
xred 9.3004975000E-01 7.5000975000E-01 4.0715975000E-01
5.6995025000E-01 7.4999025000E-01 9.0715975000E-01
6.9950250000E-02 2.4999025000E-01 5.9284025000E-01
4.3004975000E-01 2.5000975000E-01 9.2840250000E-02
4.9657050000E-01 7.4927700000E-01 2.3071300000E-01
3.4295000000E-03 7.5072300000E-01 7.3071300000E-01
5.0342950000E-01 2.5072300000E-01 7.6928700000E-01
9.9657050000E-01 2.4927700000E-01 2.6928700000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 -5.5511151231E-17
5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
1.0000000000E+00 5.0000000000E-01 1.0000000000E+00
2.7375275000E-01 7.5022925000E-01 4.0711200000E-01
2.2624725000E-01 7.4977075000E-01 9.0711200000E-01
7.2624725000E-01 2.4977075000E-01 5.9288800000E-01
7.7375275000E-01 2.5022925000E-01 9.2888000000E-02
7.2692350000E-01 7.5019675000E-01 5.9661250000E-02
7.7307650000E-01 7.4980325000E-01 5.5966125000E-01
2.7307650000E-01 2.4980325000E-01 9.4033875000E-01
2.2692350000E-01 2.5019675000E-01 4.4033875000E-01
7.6031325000E-01 9.7481925000E-01 3.3699750000E-01
7.3968675000E-01 5.2518075000E-01 8.3699750000E-01
2.3909225000E-01 4.7495650000E-01 6.6311250000E-01
2.6090775000E-01 2.5043500000E-02 1.6311250000E-01
2.3968675000E-01 2.5180750000E-02 6.6300250000E-01
2.6031325000E-01 4.7481925000E-01 1.6300250000E-01
7.6090775000E-01 5.2504350000E-01 3.3688750000E-01
7.3909225000E-01 9.7495650000E-01 8.3688750000E-01
znucl 4.00000 24.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 28, nkpt: 1, mband: 80, nsppol: 1, nspinor: 1, nspden: 1, mpw: 128, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.52000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -8.7194496 -0.0000170 0.0031993 G(1)= -0.1146862 -0.0000002 -0.0000423
R(2)= 0.0040251 -0.0000057-10.9228249 G(2)= -0.0000336 -0.0000000 -0.0915514
R(3)= 0.0000368-18.8676777 0.0000098 G(3)= 0.0000001 -0.0530007 0.0000000
Unit cell volume ucvol= 1.7969766E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00421365E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 27
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01332
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/4be.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/4be.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Be, from PRB58, 3641 (1998)
- 4.00000 2.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.7390090
cc1 = -2.5929510; cc2 = 0.3548390; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5287970; h11s= 3.0616660; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.6581530; h11p= 0.0924620; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0001290; k22p= 0.0000000; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -2.85258556
--- l ekb(1:nproj) -->
0 1.604832
1 0.080953
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/24cr.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/24cr.6.hgh
- Hartwigsen-Goedecker-Hutter psp for Cr, from PRB58, 3641 (1998)
- 24.00000 6.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4985780; h11s= 2.4007560; h22s= 2.0723370; h33s= 2.9521790
rrp = 0.7197680; h11p= 1.1455570; h22p= 0.2782360; h33p= 0.0000000
k11p= -0.0131760; k22p= 0.0356250; k33p= 0.0000000
rrd = 0.3543410; h11d= -6.6158780; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0035140; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 16.42173312
--- l ekb(1:nproj) -->
0 0.254556 0.863566 2.144124
1 0.359632 1.590412
2 -0.065796
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
1.83934469E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 255.000 255.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -248.93141563483 -2.489E+02 2.744E-02 9.806E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67260594E-02 sigma(3 2)= -1.10347508E-09
sigma(2 2)= 9.85069117E-03 sigma(3 1)= 3.06927192E-05
sigma(3 3)= 7.61236488E-03 sigma(2 1)= 1.34278653E-08
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.744E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -8.7194496, -0.0000170, 0.0031993, ]
- [ 0.0040251, -0.0000057, -10.9228249, ]
- [ 0.0000368, -18.8676777, 0.0000098, ]
lattice_lengths: [ 8.71945, 10.92283, 18.86768, ]
lattice_angles: [ 90.000, 90.000, 90.042, ] # degrees, (23, 13, 12)
lattice_volume: 1.7969766E+03
convergence: {deltae: -2.489E+02, res2: 9.806E+02, residm: 2.744E-02, diffor: null, }
etotal : -2.48931416E+02
entropy : 0.00000000E+00
fermie : 7.47839257E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67260594E-02, 1.34278653E-08, 3.06927192E-05, ]
- [ 1.34278653E-08, 9.85069117E-03, -1.10347508E-09, ]
- [ 3.06927192E-05, -1.10347508E-09, 7.61236488E-03, ]
pressure_GPa: -3.3529E+02
xred :
- [ 9.3005E-01, 7.5001E-01, 4.0716E-01, Be]
- [ 5.6995E-01, 7.4999E-01, 9.0716E-01, Be]
- [ 6.9950E-02, 2.4999E-01, 5.9284E-01, Be]
- [ 4.3005E-01, 2.5001E-01, 9.2840E-02, Be]
- [ 4.9657E-01, 7.4928E-01, 2.3071E-01, Cr]
- [ 3.4295E-03, 7.5072E-01, 7.3071E-01, Cr]
- [ 5.0343E-01, 2.5072E-01, 7.6929E-01, Cr]
- [ 9.9657E-01, 2.4928E-01, 2.6929E-01, Cr]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Cr]
- [ 1.0000E+00, 1.0000E+00, -5.5511E-17, Cr]
- [ 5.0000E-01, 1.0000E+00, 5.0000E-01, Cr]
- [ 1.0000E+00, 5.0000E-01, 1.0000E+00, Cr]
- [ 2.7375E-01, 7.5023E-01, 4.0711E-01, O]
- [ 2.2625E-01, 7.4977E-01, 9.0711E-01, O]
- [ 7.2625E-01, 2.4977E-01, 5.9289E-01, O]
- [ 7.7375E-01, 2.5023E-01, 9.2888E-02, O]
- [ 7.2692E-01, 7.5020E-01, 5.9661E-02, O]
- [ 7.7308E-01, 7.4980E-01, 5.5966E-01, O]
- [ 2.7308E-01, 2.4980E-01, 9.4034E-01, O]
- [ 2.2692E-01, 2.5020E-01, 4.4034E-01, O]
- [ 7.6031E-01, 9.7482E-01, 3.3700E-01, O]
- [ 7.3969E-01, 5.2518E-01, 8.3700E-01, O]
- [ 2.3909E-01, 4.7496E-01, 6.6311E-01, O]
- [ 2.6091E-01, 2.5044E-02, 1.6311E-01, O]
- [ 2.3969E-01, 2.5181E-02, 6.6300E-01, O]
- [ 2.6031E-01, 4.7482E-01, 1.6300E-01, O]
- [ 7.6091E-01, 5.2504E-01, 3.3689E-01, O]
- [ 7.3909E-01, 9.7496E-01, 8.3689E-01, O]
cartesian_forces: # hartree/bohr
- [ 2.79556771E-01, 2.69520725E-02, 1.54235514E-02, ]
- [ -2.79556877E-01, 2.69509658E-02, -1.54235794E-02, ]
- [ -2.79556771E-01, -2.69520725E-02, -1.54235514E-02, ]
- [ 2.79556877E-01, -2.69509658E-02, 1.54235794E-02, ]
- [ -3.92595024E-02, -2.41744952E-01, -2.23335492E-03, ]
- [ 3.92604456E-02, -2.41744796E-01, 2.23360621E-03, ]
- [ 3.92595024E-02, 2.41744952E-01, 2.23335492E-03, ]
- [ -3.92604456E-02, 2.41744796E-01, -2.23360621E-03, ]
- [ 3.96508223E-18, -5.57589689E-19, 1.23908820E-19, ]
- [ 3.96508223E-18, -5.57589689E-19, 1.23908820E-19, ]
- [ 3.96508223E-18, -5.57589689E-19, 1.23908820E-19, ]
- [ 3.96508223E-18, -5.57589689E-19, 1.23908820E-19, ]
- [ 7.61768935E-01, -7.44315666E-02, -2.27861045E-02, ]
- [ -7.61768644E-01, -7.44345149E-02, 2.27861818E-02, ]
- [ -7.61768935E-01, 7.44315666E-02, 2.27861045E-02, ]
- [ 7.61768644E-01, 7.44345149E-02, -2.27861818E-02, ]
- [ 5.23539676E-01, 1.21812664E-01, 1.17344787E-03, ]
- [ -5.23540152E-01, 1.21810620E-01, -1.17357449E-03, ]
- [ -5.23539676E-01, -1.21812664E-01, -1.17344787E-03, ]
- [ 5.23540152E-01, -1.21810620E-01, 1.17357449E-03, ]
- [ -3.66068747E-01, -2.67659113E-02, 2.76394983E-02, ]
- [ 3.66068851E-01, -2.67645118E-02, -2.76394704E-02, ]
- [ 3.43682646E-01, 1.45822690E-02, 2.55811763E-02, ]
- [ -3.43682703E-01, 1.45809015E-02, -2.55811915E-02, ]
- [ 3.66068747E-01, 2.67659113E-02, -2.76394983E-02, ]
- [ -3.66068851E-01, 2.67645118E-02, 2.76394704E-02, ]
- [ -3.43682646E-01, -1.45822690E-02, -2.55811763E-02, ]
- [ 3.43682703E-01, -1.45809015E-02, 2.55811915E-02, ]
force_length_stats: {min: 4.00601258E-18, max: 7.65735708E-01, mean: 3.63212342E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.39141853
2 2.00000 3.48157561
3 2.00000 3.39141853
4 2.00000 3.48157561
5 2.00000 2.03954879
6 2.00000 2.07780482
7 2.00000 2.03954879
8 2.00000 2.07780482
9 2.00000 2.25159398
10 2.00000 1.76602163
11 2.00000 2.18723384
12 2.00000 2.21262496
13 2.00000 4.15198654
14 2.00000 4.16904579
15 2.00000 4.15198654
16 2.00000 4.16904579
17 2.00000 4.20096073
18 2.00000 4.15554594
19 2.00000 4.20096073
20 2.00000 4.15554594
21 2.00000 4.13753420
22 2.00000 4.24121211
23 2.00000 3.96328510
24 2.00000 4.21049631
25 2.00000 4.13753420
26 2.00000 4.24121211
27 2.00000 3.96328510
28 2.00000 4.21049631
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.422E-04; max= 27.443E-03
reduced coordinates (array xred) for 28 atoms
0.930049750000 0.750009750000 0.407159750000
0.569950250000 0.749990250000 0.907159750000
0.069950250000 0.249990250000 0.592840250000
0.430049750000 0.250009750000 0.092840250000
0.496570500000 0.749277000000 0.230713000000
0.003429500000 0.750723000000 0.730713000000
0.503429500000 0.250723000000 0.769287000000
0.996570500000 0.249277000000 0.269287000000
0.500000000000 0.500000000000 0.500000000000
1.000000000000 1.000000000000 -0.000000000000
0.500000000000 1.000000000000 0.500000000000
1.000000000000 0.500000000000 1.000000000000
0.273752750000 0.750229250000 0.407112000000
0.226247250000 0.749770750000 0.907112000000
0.726247250000 0.249770750000 0.592888000000
0.773752750000 0.250229250000 0.092888000000
0.726923500000 0.750196750000 0.059661250000
0.773076500000 0.749803250000 0.559661250000
0.273076500000 0.249803250000 0.940338750000
0.226923500000 0.250196750000 0.440338750000
0.760313250000 0.974819250000 0.336997500000
0.739686750000 0.525180750000 0.836997500000
0.239092250000 0.474956500000 0.663112500000
0.260907750000 0.025043500000 0.163112500000
0.239686750000 0.025180750000 0.663002500000
0.260313250000 0.474819250000 0.163002500000
0.760907750000 0.525043500000 0.336887500000
0.739092250000 0.974956500000 0.836887500000
rms dE/dt= 2.3814E+00; max dE/dt= 6.6423E+00; dE/dt below (all hartree)
1 2.437532292474 0.167343656076 0.508512575096
2 -2.437532292474 -0.167343656076 0.508512575096
3 -2.437532292474 -0.167343656076 -0.508512575096
4 2.437532292474 0.167343656076 -0.508512575096
5 -0.342318218851 -0.024237891192 -4.561164357152
6 0.342318218851 0.024237891192 -4.561164357152
7 0.342318218851 0.024237891192 4.561164357152
8 -0.342318218851 -0.024237891192 4.561164357152
9 0.000000000000 0.000000000000 0.000000000000
10 0.000000000000 0.000000000000 0.000000000000
11 0.000000000000 0.000000000000 0.000000000000
12 0.000000000000 0.000000000000 0.000000000000
13 6.642277468260 -0.251955260346 -1.404378620672
14 -6.642277468260 0.251955260346 -1.404378620672
15 -6.642277468260 0.251955260346 1.404378620672
16 6.642277468260 -0.251955260346 1.404378620672
17 4.564976140350 0.010710747925 2.298302792741
18 -4.564976140350 -0.010710747925 2.298302792741
19 -4.564976140350 -0.010710747925 -2.298302792741
20 4.564976140350 0.010710747925 -2.298302792741
21 -3.192006868093 0.303374718071 -0.504997383799
22 3.192006868093 -0.303374718071 -0.504997383799
23 2.996641918347 0.278035430370 0.275120650588
24 -2.996641918347 -0.278035430370 0.275120650588
25 3.192006868093 -0.303374718071 0.504997383799
26 -3.192006868093 0.303374718071 0.504997383799
27 -2.996641918347 -0.278035430370 -0.275120650588
28 2.996641918347 0.278035430370 -0.275120650588
cartesian coordinates (angstrom) at end:
1 -4.28976872228951 -4.06523403459095 -4.33356216898607
2 -2.62821167916462 -9.05740329363719 -4.33405651066226
3 -0.32221580105670 -5.91912296540954 -1.44484964174932
4 -1.98377284418159 -0.92695370636329 -1.44435530007313
5 -2.28964237391978 -2.30352490495061 -4.33006158938269
6 -0.01421090071888 -7.29569297101985 -4.33925192152339
7 -2.32234214942644 -7.68083209504987 -1.44835022135270
8 -4.59777362262733 -2.68866402898063 -1.43915988921200
9 -2.30599226167311 -4.99217850000024 -2.88920590536769
10 -4.61200400000000 -0.00001200000000 -5.77841700000000
11 -2.30492726167311 -4.99218000000024 -5.77926090536769
12 -4.61304952334622 -9.98435550000048 -2.88835681073539
13 -1.26152595388653 -4.06475137610270 -4.33594201419985
14 -1.04232044942763 -9.05692344717794 -4.33336966594405
15 -3.35045856945969 -5.91960562389779 -1.44246979653553
16 -3.56966407391858 -0.92743355282254 -1.44504214479134
17 -3.35252335566999 -0.59568729603303 -4.33498874555899
18 -3.56547058200010 -5.58786021022977 -4.33263354061268
19 -1.25946116767623 -9.38866970396746 -1.44342306517640
20 -1.04651394134612 -4.39649678977071 -1.44577827012271
21 -3.50610428888937 -3.36470907141466 -5.63327353601605
22 -3.41187884561648 -8.35688003686091 -3.03434587181324
23 -1.10217910730392 -6.62074755051257 -2.74489259096952
24 -1.20380680059781 -1.62857389711283 -0.14431162153033
25 -1.10588023445685 -6.61964792858582 -0.14513827471934
26 -1.20010567772974 -1.62747696313958 -2.74406593892215
27 -3.50980541604230 -3.36360944948791 -3.03351921976587
28 -3.40817772274841 -8.35578310288766 -5.63410018920506
cartesian forces (hartree/bohr) at end:
1 0.27955677140787 0.02695207245839 0.01542355143148
2 -0.27955687655756 0.02695096575215 -0.01542357944705
3 -0.27955677140787 -0.02695207245839 -0.01542355143148
4 0.27955687655756 -0.02695096575215 0.01542357944705
5 -0.03925950240422 -0.24174495158882 -0.00223335492029
6 0.03926044555697 -0.24174479609679 0.00223360620931
7 0.03925950240422 0.24174495158882 0.00223335492029
8 -0.03926044555697 0.24174479609679 -0.00223360620931
9 0.00000000000000 -0.00000000000000 0.00000000000000
10 0.00000000000000 -0.00000000000000 0.00000000000000
11 0.00000000000000 -0.00000000000000 0.00000000000000
12 0.00000000000000 -0.00000000000000 0.00000000000000
13 0.76176893483011 -0.07443156659989 -0.02278610445707
14 -0.76176864443418 -0.07443451490820 0.02278618182875
15 -0.76176893483011 0.07443156659989 0.02278610445707
16 0.76176864443418 0.07443451490820 -0.02278618182875
17 0.52353967647315 0.12181266364970 0.00117344786898
18 -0.52354015171377 0.12181061987111 -0.00117357448977
19 -0.52353967647315 -0.12181266364970 -0.00117344786898
20 0.52354015171377 -0.12181061987111 0.00117357448977
21 -0.36606874652829 -0.02676591126103 0.02763949826793
22 0.36606885095111 -0.02676451179684 -0.02763947044602
23 0.34368264623132 0.01458226898598 0.02558117634823
24 -0.34368270312047 0.01458090153804 -0.02558119150550
25 0.36606874652829 0.02676591126103 -0.02763949826793
26 -0.36606885095111 0.02676451179684 0.02763947044602
27 -0.34368264623132 -0.01458226898598 -0.02558117634823
28 0.34368270312047 -0.01458090153804 0.02558119150550
frms,max,avg= 2.4580861E-01 7.6176893E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 14.37538596514955 1.38593117311669 0.79311083635814
2 -14.37539137216372 1.38587426399870 -0.79311227697661
3 -14.37538596514955 -1.38593117311669 -0.79311083635814
4 14.37539137216372 -1.38587426399870 0.79311227697661
5 -2.01880461352509 -12.43102417700146 -0.11484371784203
6 2.01885311238529 -12.43101618128040 0.11485663964172
7 2.01880461352509 12.43102417700146 0.11484371784203
8 -2.01885311238529 12.43101618128040 -0.11485663964172
9 0.00000000000000 -0.00000000000000 0.00000000000000
10 0.00000000000000 -0.00000000000000 0.00000000000000
11 0.00000000000000 -0.00000000000000 0.00000000000000
12 0.00000000000000 -0.00000000000000 0.00000000000000
13 39.17173030470758 -3.82742472119594 -1.17170850329614
14 -39.17171537194984 -3.82757632929202 1.17171248190726
15 -39.17173030470758 3.82742472119594 1.17170850329614
16 39.17171537194984 3.82757632929202 -1.17171248190726
17 26.92149032723918 6.26385848780827 0.06034111047123
18 -26.92151476509257 6.26375339249611 -0.06034762157366
19 -26.92149032723918 -6.26385848780827 -0.06034111047123
20 26.92151476509257 -6.26375339249611 0.06034762157366
21 -18.82401021667603 -1.37635838026210 1.42128002653467
22 18.82401558631316 -1.37628641692597 -1.42127859587475
23 17.67287075257774 0.74985035728284 1.31543686671000
24 -17.67287367793559 0.74978004028849 -1.31543764612807
25 18.82401021667603 1.37635838026210 -1.42128002653467
26 -18.82401558631316 1.37628641692597 1.42127859587475
27 -17.67287075257774 -0.74985035728284 -1.31543686671000
28 17.67287367793559 -0.74978004028849 1.31543764612807
frms,max,avg= 1.2639986E+01 3.9171730E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.719450187391 10.922825659593 18.867677666285 bohr
= 4.614134310603 5.780110392459 9.984345000021 angstroms
prteigrs : about to open file t197o_EIG
Fermi (or HOMO) energy (hartree) = 0.74784 Average Vxc (hartree)= -0.48302
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 80, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33977 -0.31702 -0.29567 -0.28101 -0.23798 -0.23298 -0.23289 -0.23122
-0.22919 -0.22358 -0.21824 -0.21406 -0.21360 -0.21003 -0.20239 -0.19085
0.14828 0.17836 0.19210 0.19812 0.20837 0.22585 0.23181 0.23202
0.23960 0.27693 0.29065 0.30114 0.30635 0.30635 0.31611 0.34372
0.34494 0.35654 0.36277 0.36518 0.36697 0.36870 0.39218 0.39866
0.40668 0.40982 0.41269 0.41479 0.41598 0.42862 0.44806 0.47435
0.47454 0.49145 0.49516 0.52164 0.52281 0.52458 0.53305 0.54711
0.56307 0.57912 0.58123 0.58184 0.58906 0.59113 0.60759 0.61872
0.62776 0.62902 0.64973 0.66284 0.67369 0.68655 0.69709 0.69867
0.70527 0.71496 0.73808 0.74784 0.76117 0.80173 0.81562 0.83037
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.64484270723459E+01
hartree : 7.95587855985718E+00
xc : -5.89080495600440E+01
Ewald energy : -2.91382104471072E+02
psp_core : 1.02357740359446E+01
local_psp : -5.28289579781899E+01
non_local_psp : 3.95476167063300E+01
total_energy : -2.48931415634828E+02
total_energy_eV : -6.77376830565251E+03
band_energy : 4.70916573405267E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67260594E-02 sigma(3 2)= -1.10347508E-09
sigma(2 2)= 9.85069117E-03 sigma(3 1)= 3.06927192E-05
sigma(3 3)= 7.61236488E-03 sigma(2 1)= 1.34278653E-08
-Cartesian components of stress tensor (GPa) [Pressure= -3.3529E+02 GPa]
- sigma(1 1)= 4.92097575E+02 sigma(3 2)= -3.24653523E-05
- sigma(2 2)= 2.89817291E+02 sigma(3 1)= 9.03010823E-01
- sigma(3 3)= 2.23963469E+02 sigma(2 1)= 3.95061370E-04
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.7194501874E+00 1.0922825660E+01 1.8867677666E+01 Bohr
amu 9.01218200E+00 5.19961000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -2.4893141563E+02
fcart 2.7955677141E-01 2.6952072458E-02 1.5423551431E-02
-2.7955687656E-01 2.6950965752E-02 -1.5423579447E-02
-2.7955677141E-01 -2.6952072458E-02 -1.5423551431E-02
2.7955687656E-01 -2.6950965752E-02 1.5423579447E-02
-3.9259502404E-02 -2.4174495159E-01 -2.2333549203E-03
3.9260445557E-02 -2.4174479610E-01 2.2336062093E-03
3.9259502404E-02 2.4174495159E-01 2.2333549203E-03
-3.9260445557E-02 2.4174479610E-01 -2.2336062093E-03
3.9650822308E-18 -5.5758968871E-19 1.2390881971E-19
3.9650822308E-18 -5.5758968871E-19 1.2390881971E-19
3.9650822308E-18 -5.5758968871E-19 1.2390881971E-19
3.9650822308E-18 -5.5758968871E-19 1.2390881971E-19
7.6176893483E-01 -7.4431566600E-02 -2.2786104457E-02
-7.6176864443E-01 -7.4434514908E-02 2.2786181829E-02
-7.6176893483E-01 7.4431566600E-02 2.2786104457E-02
7.6176864443E-01 7.4434514908E-02 -2.2786181829E-02
5.2353967647E-01 1.2181266365E-01 1.1734478690E-03
-5.2354015171E-01 1.2181061987E-01 -1.1735744898E-03
-5.2353967647E-01 -1.2181266365E-01 -1.1734478690E-03
5.2354015171E-01 -1.2181061987E-01 1.1735744898E-03
-3.6606874653E-01 -2.6765911261E-02 2.7639498268E-02
3.6606885095E-01 -2.6764511797E-02 -2.7639470446E-02
3.4368264623E-01 1.4582268986E-02 2.5581176348E-02
-3.4368270312E-01 1.4580901538E-02 -2.5581191505E-02
3.6606874653E-01 2.6765911261E-02 -2.7639498268E-02
-3.6606885095E-01 2.6764511797E-02 2.7639470446E-02
-3.4368264623E-01 -1.4582268986E-02 -2.5581176348E-02
3.4368270312E-01 -1.4580901538E-02 2.5581191505E-02
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.71945019E+00
P mkmem 1
natom 28
nband 80
ngfft 12 15 27
nkpt 1
nline 1
nstep 1
nsym 4
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
rprim -9.9999993268E-01 -1.9505283969E-06 3.6691606400E-04
3.6850507263E-04 -5.1902122906E-07 -9.9999993210E-01
1.9507192292E-06 -1.0000000000E+00 5.1974011428E-07
spgroup 14
strten 1.6726059418E-02 9.8506911686E-03 7.6123648843E-03
-1.1034750812E-09 3.0692719206E-05 1.3427865290E-08
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
xangst -4.2897687223E+00 -4.0652340346E+00 -4.3335621690E+00
-2.6282116792E+00 -9.0574032936E+00 -4.3340565107E+00
-3.2221580106E-01 -5.9191229654E+00 -1.4448496417E+00
-1.9837728442E+00 -9.2695370636E-01 -1.4443553001E+00
-2.2896423739E+00 -2.3035249050E+00 -4.3300615894E+00
-1.4210900719E-02 -7.2956929710E+00 -4.3392519215E+00
-2.3223421494E+00 -7.6808320950E+00 -1.4483502214E+00
-4.5977736226E+00 -2.6886640290E+00 -1.4391598892E+00
-2.3059922617E+00 -4.9921785000E+00 -2.8892059054E+00
-4.6120040000E+00 -1.1999999999E-05 -5.7784170000E+00
-2.3049272617E+00 -4.9921800000E+00 -5.7792609054E+00
-4.6130495233E+00 -9.9843555000E+00 -2.8883568107E+00
-1.2615259539E+00 -4.0647513761E+00 -4.3359420142E+00
-1.0423204494E+00 -9.0569234472E+00 -4.3333696659E+00
-3.3504585695E+00 -5.9196056239E+00 -1.4424697965E+00
-3.5696640739E+00 -9.2743355282E-01 -1.4450421448E+00
-3.3525233557E+00 -5.9568729603E-01 -4.3349887456E+00
-3.5654705820E+00 -5.5878602102E+00 -4.3326335406E+00
-1.2594611677E+00 -9.3886697040E+00 -1.4434230652E+00
-1.0465139413E+00 -4.3964967898E+00 -1.4457782701E+00
-3.5061042889E+00 -3.3647090714E+00 -5.6332735360E+00
-3.4118788456E+00 -8.3568800369E+00 -3.0343458718E+00
-1.1021791073E+00 -6.6207475505E+00 -2.7448925910E+00
-1.2038068006E+00 -1.6285738971E+00 -1.4431162153E-01
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6.9950250000E-02 2.4999025000E-01 5.9284025000E-01
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2.3968675000E-01 2.5180750000E-02 6.6300250000E-01
2.6031325000E-01 4.7481925000E-01 1.6300250000E-01
7.6090775000E-01 5.2504350000E-01 3.3688750000E-01
7.3909225000E-01 9.7495650000E-01 8.3688750000E-01
znucl 4.00000 24.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.1
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 1.1
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